N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C26H32N2O4S — CID 59502253

IUPACN-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)Cc2csc3ccccc23)cc(CO)c1CO
InChIInChI=1S/C26H32N2O4S/c1-27-10-5-6-21(27)9-11-28(14-20-17-33-25-8-4-3-7-22(20)25)26(31)18-12-19(15-29)23(16-30)24(13-18)32-2/h3-4,7-8,12-13,17,21,29-30H,5-6,9-11,14-16H2,1-2H3
InChIKeyWDHSVPCJGCDNSZ-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.02
Rot. Bonds9

About N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 59502253) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID59502253
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)Cc2csc3ccccc23)cc(CO)c1CO
InChIInChI=1S/C26H32N2O4S/c1-27-10-5-6-21(27)9-11-28(14-20-17-33-25-8-4-3-7-22(20)25)26(31)18-12-19(15-29)23(16-30)24(13-18)32-2/h3-4,7-8,12-13,17,21,29-30H,5-6,9-11,14-16H2,1-2H3
InChIKeyWDHSVPCJGCDNSZ-UHFFFAOYSA-N
XLogP4.02
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 59502253) is N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1cc(C(=O)N(CCC2CCCN2C)Cc2csc3ccccc23)cc(CO)c1CO.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is WDHSVPCJGCDNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-27-10-5-6-21(27)9-11-28(14-20-17-33-25-8-4-3-7-22(20)25)26(31)18-12-19(15-29)23(16-30)24(13-18)32-2/h3-4,7-8,12-13,17,21,29-30H,5-6,9-11,14-16H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 468.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 59502253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).